2-Amino-N-(pyridin-3-yl)benzamide

Introduction

CAS No. :	76102-92-6	MDL No. :	MFCD03015406
Formula :	C12H11N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNACUADYYQPXOO-UHFFFAOYSA-N
M.W :	213.24	Pubchem ID :	826347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.86
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.671 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.538 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0138 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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